GENERAL INFO

Title: 000094505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -620.855668760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3103 0.0000 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0680 -90.3773 -102.9588 0.0000 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -620.855668760 Eh
Zero-point correction 0.310169 Eh
Thermal correction to Energy 0.324427 Eh
Thermal correction to Enthalpy 0.325371 Eh
Thermal correction to Gibbs Free Energy 0.270152 Eh
Sum of electronic and zero-point Energies -620.545500 Eh
Sum of electronic and thermal Energies -620.531242 Eh
Sum of electronic and thermal Enthalpies -620.530297 Eh
Sum of electronic and thermal Free Energies -620.585517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3103 0.0000 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0680 -90.4506 -102.9588 0.0000 0.0000 0.0001

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